3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid

C18H18N4O4 — CID 4909415

IUPAC3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1)C(=O)O
InChIInChI=1S/C18H18N4O4/c1-10(2)15(17(23)24)22-18(25)20-12-5-6-14-13(8-12)21-16(26-14)11-4-3-7-19-9-11/h3-10,15H,1-2H3,(H,23,24)(H2,20,22,25)
InChIKeyZDSHBUXEHHMBMG-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.12
Rot. Bonds5

About 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid

3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid (PubChem CID 4909415) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
PubChem CID4909415
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1)C(=O)O
InChIInChI=1S/C18H18N4O4/c1-10(2)15(17(23)24)22-18(25)20-12-5-6-14-13(8-12)21-16(26-14)11-4-3-7-19-9-11/h3-10,15H,1-2H3,(H,23,24)(H2,20,22,25)
InChIKeyZDSHBUXEHHMBMG-UHFFFAOYSA-N
XLogP3.12
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
4-propan-2-yloxy-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1397151
1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 130386733
3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028
N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)cyclohexanecarboxamide
CID 5063739
N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 2217662
3-fluoro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 2996567
N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 17127588
2-methoxy-3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 2996116
6-oxo-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1H-pyrazine-3-carboxamide
CID 131979407
2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid
CID 4906817
4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2269824

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid (CID 4909415) is 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid is CC(C)C(NC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
The InChIKey is ZDSHBUXEHHMBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-10(2)15(17(23)24)22-18(25)20-12-5-6-14-13(8-12)21-16(26-14)11-4-3-7-19-9-11/h3-10,15H,1-2H3,(H,23,24)(H2,20,22,25).
What are the key properties of 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid has a molecular weight of 354.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 4909415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).